REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ol5_1_B DATA FIRST_RESID 7 DATA SEQUENCE SYSYDAPSDF INFSSLXXXX XXXNIDSWFE EKANLEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.265 174.600 -0.558 0.000 1.055 7 S CA 0.000 58.030 58.200 -0.283 0.000 1.107 7 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 8 Y N 2.242 122.452 120.300 -0.151 0.000 2.736 8 Y HA 0.405 4.955 4.550 0.000 0.000 0.293 8 Y C 0.739 176.194 175.900 -0.741 0.000 1.062 8 Y CA -0.545 57.264 58.100 -0.485 0.000 1.247 8 Y CB 1.019 39.265 38.460 -0.356 0.000 1.200 8 Y HN 0.528 nan 8.280 nan 0.000 0.552 9 S N 1.247 116.761 115.700 -0.311 0.000 2.415 9 S HA 0.381 4.851 4.470 0.000 0.000 0.313 9 S C -0.707 173.923 174.600 0.049 0.000 1.067 9 S CA -0.391 57.719 58.200 -0.149 0.000 1.099 9 S CB -0.221 62.962 63.200 -0.029 0.000 0.991 9 S HN 0.327 nan 8.310 nan 0.000 0.491 10 Y N 0.644 120.965 120.300 0.035 0.000 2.487 10 Y HA 0.306 4.856 4.550 0.000 0.000 0.337 10 Y C 0.554 176.457 175.900 0.006 0.000 1.076 10 Y CA -1.472 56.642 58.100 0.022 0.000 1.115 10 Y CB 0.969 39.440 38.460 0.017 0.000 1.235 10 Y HN 0.358 nan 8.280 nan 0.000 0.468 11 D N 2.036 122.544 120.400 0.180 0.000 2.619 11 D HA 0.444 5.084 4.640 0.000 0.000 0.224 11 D C -0.859 175.392 176.300 -0.082 0.000 1.133 11 D CA 0.270 54.322 54.000 0.088 0.000 1.017 11 D CB -0.506 40.419 40.800 0.208 0.000 1.077 11 D HN 0.657 nan 8.370 nan 0.000 0.503 12 A N 2.483 125.273 122.820 -0.049 0.000 2.602 12 A HA 0.681 5.001 4.320 0.000 0.000 0.290 12 A C -2.638 174.906 177.584 -0.067 0.000 1.114 12 A CA -1.206 50.751 52.037 -0.132 0.000 0.683 12 A CB 0.414 19.361 19.000 -0.087 0.000 1.281 12 A HN 0.272 nan 8.150 nan 0.000 0.416 13 P HA 0.357 nan 4.420 nan 0.000 0.268 13 P C 0.264 177.552 177.300 -0.020 0.000 1.205 13 P CA 0.267 63.335 63.100 -0.053 0.000 0.771 13 P CB 0.856 32.516 31.700 -0.067 0.000 0.858 14 S N -1.650 114.042 115.700 -0.015 0.000 2.904 14 S HA 0.139 4.609 4.470 0.000 0.000 0.260 14 S C -0.224 174.382 174.600 0.011 0.000 1.000 14 S CA -0.541 57.660 58.200 0.002 0.000 1.274 14 S CB -0.405 62.797 63.200 0.003 0.000 1.196 14 S HN 0.280 nan 8.310 nan 0.000 0.678 15 D N 2.440 122.837 120.400 -0.004 0.000 2.304 15 D HA 0.428 5.068 4.640 0.000 0.000 0.250 15 D C -0.376 175.925 176.300 0.002 0.000 1.107 15 D CA -0.339 53.670 54.000 0.014 0.000 0.885 15 D CB 0.397 41.193 40.800 -0.007 0.000 1.192 15 D HN 0.283 nan 8.370 nan 0.000 0.436 16 F N 2.491 122.405 119.950 -0.061 0.000 2.607 16 F HA 0.148 4.675 4.527 0.000 0.000 0.374 16 F C -0.291 175.415 175.800 -0.157 0.000 1.104 16 F CA 0.283 58.234 58.000 -0.082 0.000 1.296 16 F CB 0.177 39.144 39.000 -0.056 0.000 1.085 16 F HN 0.226 nan 8.300 nan 0.000 0.584 17 I N 5.327 125.199 120.570 -1.164 0.000 2.530 17 I HA 0.176 4.346 4.170 0.000 0.000 0.297 17 I C -0.547 174.796 176.117 -1.290 0.000 1.011 17 I CA -1.095 59.599 61.300 -1.010 0.000 1.107 17 I CB 1.697 39.084 38.000 -1.023 0.000 1.285 17 I HN 0.538 nan 8.210 nan 0.000 0.436 18 N N 5.188 123.497 118.700 -0.652 0.000 2.439 18 N HA 0.180 4.920 4.740 0.000 0.000 0.243 18 N C 0.161 175.467 175.510 -0.341 0.000 1.088 18 N CA 0.070 52.920 53.050 -0.333 0.000 0.940 18 N CB 0.210 38.650 38.487 -0.079 0.000 1.180 18 N HN 0.405 nan 8.380 nan 0.000 0.505 19 F N 0.982 120.860 119.950 -0.120 0.000 2.771 19 F HA -0.066 4.461 4.527 0.000 0.000 0.299 19 F C 2.149 177.925 175.800 -0.039 0.000 1.177 19 F CA 0.354 58.305 58.000 -0.082 0.000 1.450 19 F CB 0.135 39.087 39.000 -0.081 0.000 1.114 19 F HN 0.492 nan 8.300 nan 0.000 0.587 20 S N -1.603 114.162 115.700 0.109 0.000 2.441 20 S HA -0.060 4.410 4.470 0.000 0.000 0.224 20 S C 1.985 176.610 174.600 0.041 0.000 1.043 20 S CA 0.540 58.786 58.200 0.077 0.000 0.948 20 S CB -0.446 62.795 63.200 0.068 0.000 0.810 20 S HN 0.339 nan 8.310 nan 0.000 0.504 21 S N 1.092 116.802 115.700 0.016 0.000 2.452 21 S HA 0.658 5.128 4.470 0.000 0.000 0.225 21 S C 0.575 175.164 174.600 -0.019 0.000 1.057 21 S CA 0.552 58.753 58.200 0.001 0.000 0.949 21 S CB -0.635 62.564 63.200 -0.002 0.000 0.836 21 S HN 1.374 nan 8.310 nan 0.000 0.518 31 I N 0.554 121.153 120.570 0.049 0.000 2.300 31 I HA -0.287 3.883 4.170 0.000 0.000 0.252 31 I C 1.432 177.617 176.117 0.112 0.000 1.119 31 I CA 1.788 63.118 61.300 0.050 0.000 1.384 31 I CB -0.939 37.062 38.000 0.003 0.000 1.062 31 I HN 0.681 nan 8.210 nan 0.000 0.426 32 D N -0.226 120.275 120.400 0.169 0.000 2.378 32 D HA -0.080 4.560 4.640 0.000 0.000 0.227 32 D C 1.638 178.153 176.300 0.360 0.000 1.012 32 D CA 0.402 54.596 54.000 0.322 0.000 0.905 32 D CB -0.341 40.645 40.800 0.310 0.000 0.895 32 D HN 0.082 nan 8.370 nan 0.000 0.532 33 S N -0.569 115.266 115.700 0.225 0.000 2.522 33 S HA -0.005 4.465 4.470 0.000 0.000 0.227 33 S C 1.070 175.772 174.600 0.170 0.000 0.986 33 S CA -0.030 58.279 58.200 0.181 0.000 0.929 33 S CB -0.509 62.758 63.200 0.112 0.000 0.769 33 S HN 0.557 nan 8.310 nan 0.000 0.529 34 W N 2.038 123.297 121.300 -0.068 0.000 2.325 34 W HA -0.243 4.417 4.660 0.000 0.000 0.299 34 W C 1.093 177.470 176.519 -0.237 0.000 1.215 34 W CA 1.499 58.716 57.345 -0.213 0.000 1.244 34 W CB -0.529 28.700 29.460 -0.385 0.000 1.140 34 W HN 0.303 nan 8.180 nan 0.000 0.523 35 F N 0.501 120.510 119.950 0.097 0.000 2.060 35 F HA -0.091 4.436 4.527 0.000 0.000 0.295 35 F C 2.863 178.567 175.800 -0.161 0.000 1.120 35 F CA 2.545 60.485 58.000 -0.099 0.000 1.205 35 F CB -1.512 37.530 39.000 0.070 0.000 0.986 35 F HN 0.008 nan 8.300 nan 0.000 0.470 36 E N 0.651 120.930 120.200 0.132 0.000 2.106 36 E HA -0.192 4.158 4.350 0.000 0.000 0.192 36 E C 1.819 178.393 176.600 -0.044 0.000 0.984 36 E CA 1.488 57.910 56.400 0.037 0.000 0.806 36 E CB -1.048 28.686 29.700 0.055 0.000 0.750 36 E HN 0.626 nan 8.360 nan 0.000 0.458 37 E N -0.455 119.703 120.200 -0.070 0.000 2.204 37 E HA -0.150 4.200 4.350 0.000 0.000 0.195 37 E C 2.207 178.700 176.600 -0.178 0.000 0.990 37 E CA 1.337 57.676 56.400 -0.100 0.000 0.821 37 E CB -0.026 29.628 29.700 -0.075 0.000 0.750 37 E HN 0.534 nan 8.360 nan 0.000 0.477 38 K N 0.533 120.746 120.400 -0.312 0.000 2.186 38 K HA 0.041 4.361 4.320 0.000 0.000 0.202 38 K C 2.017 178.480 176.600 -0.229 0.000 1.052 38 K CA 0.772 56.834 56.287 -0.374 0.000 0.965 38 K CB 0.102 32.155 32.500 -0.744 0.000 0.746 38 K HN 0.039 nan 8.250 nan 0.000 0.457 39 A N 1.445 124.164 122.820 -0.169 0.000 1.929 39 A HA -0.084 4.236 4.320 0.000 0.000 0.216 39 A C 1.521 179.062 177.584 -0.071 0.000 1.176 39 A CA 1.243 53.222 52.037 -0.096 0.000 0.628 39 A CB -0.338 18.631 19.000 -0.051 0.000 0.816 39 A HN 0.356 nan 8.150 nan 0.000 0.444 40 N N -0.519 118.139 118.700 -0.069 0.000 2.424 40 N HA 0.062 4.802 4.740 0.000 0.000 0.178 40 N C 0.303 175.783 175.510 -0.050 0.000 1.060 40 N CA -0.030 52.991 53.050 -0.048 0.000 0.901 40 N CB -0.353 38.112 38.487 -0.036 0.000 0.979 40 N HN 0.374 nan 8.380 nan 0.000 0.451 41 L N 1.970 123.153 121.223 -0.067 0.000 2.506 41 L HA -0.008 4.332 4.340 0.000 0.000 0.281 41 L C 0.359 177.202 176.870 -0.045 0.000 1.228 41 L CA 0.445 55.250 54.840 -0.058 0.000 0.850 41 L CB 0.332 42.346 42.059 -0.076 0.000 1.110 41 L HN 0.105 nan 8.230 nan 0.000 0.496 42 E N 3.485 123.665 120.200 -0.034 0.000 2.235 42 E HA 0.629 4.979 4.350 0.000 0.000 0.265 42 E C -0.901 175.685 176.600 -0.023 0.000 0.940 42 E CA -0.782 55.602 56.400 -0.027 0.000 0.819 42 E CB 1.671 31.358 29.700 -0.021 0.000 1.206 42 E HN 0.720 nan 8.360 nan 0.000 0.409 43 N N 0.000 118.688 118.700 -0.019 0.000 1.763 43 N HA 0.000 4.740 4.740 0.000 0.000 0.220 43 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 43 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 43 N HN 0.000 nan 8.380 nan 0.000 0.667